#------------------------------------------------------------------------------
#$Date: 2024-10-06 12:04:44 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063307
loop_
_publ_author_name
'Barman, Nandini'
'Halder, Purbashree'
'Mukhopadhyay, Subrata'
'Schwarz, Björn'
'Colacio, Enrique'
'Rana, Rajanikanta'
'Rajaraman, Gopalan'
'Goura, Joydeb'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of diamagnetic Co(iii)
 ion-based heterometallic CoIII--LnIII (Ln = Dy, Tb, Ho, Er) complexes
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15735
_journal_page_last               15746
_journal_paper_doi               10.1039/D4NJ02058H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C38 H58 Co N2 O12 Tb'
_chemical_formula_sum            'C38 H58 Co N2 O12 Tb'
_chemical_formula_weight         952.71
_chemical_name_systematic        Monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.014(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1293(10)
_cell_length_b                   10.6538(10)
_cell_length_c                   25.171(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.324
_cell_volume                     4136.0(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.602
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.632
_refine_diff_density_min         -3.319
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+87.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3531
_reflns_number_total             3647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02058h2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7063306--7063309.cif.'
_cod_original_cell_volume        4136.1(6)
_cod_database_code               7063307
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.500000 0.34814(5) 0.750000 0.01293(15) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.65423(14) 0.750000 0.0166(3) Uani 1 2 d S T P . .
O2 O 0.5990(3) 0.6609(5) 0.81383(19) 0.0183(10) Uani 1 1 d . . . . .
O1 O 0.5519(3) 0.5294(4) 0.71384(19) 0.0155(10) Uani 1 1 d . . . . .
O5 O 0.5595(3) 0.1060(5) 0.6502(2) 0.0208(11) Uani 1 1 d . . . . .
O3 O 0.6164(3) 0.4488(5) 0.82168(19) 0.0171(10) Uani 1 1 d . . . . .
O4 O 0.4576(3) 0.2019(5) 0.6792(2) 0.0210(11) Uani 1 1 d . . . . .
O6 O 0.3726(3) 0.2580(5) 0.7650(2) 0.0218(11) Uani 1 1 d . . . . .
H6 H 0.382471 0.215830 0.794404 0.033 Uiso 1 1 calc R U . . .
N1 N 0.5497(4) 0.7875(6) 0.7193(2) 0.0206(14) Uani 1 1 d . . . . .
C9 C 0.6365(4) 0.5587(7) 0.8380(3) 0.0159(14) Uani 1 1 d . . . . .
C12 C 0.6627(5) 0.5806(8) 0.9385(3) 0.0280(18) Uani 1 1 d . . . . .
H12A H 0.622457 0.651581 0.933199 0.042 Uiso 1 1 calc R U . . .
H12B H 0.706258 0.587721 0.974892 0.042 Uiso 1 1 calc R U . . .
H12C H 0.630561 0.501907 0.936790 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7081(4) 0.5815(6) 0.8925(3) 0.0150(14) Uani 1 1 d . . . . .
C7 C 0.5753(5) 0.7809(7) 0.6760(3) 0.0210(16) Uani 1 1 d . . . . .
H7 H 0.595965 0.856186 0.664026 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5446(5) 0.9078(7) 0.7466(3) 0.0194(15) Uani 1 1 d . . . . .
H8A H 0.552315 0.979122 0.723314 0.023 Uiso 1 1 calc R U . . .
H8B H 0.589330 0.912922 0.783175 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5766(5) 0.4612(7) 0.5782(3) 0.0206(16) Uani 1 1 d . . . . .
H3 H 0.576735 0.389468 0.555788 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5896(5) 0.6816(6) 0.5918(3) 0.0184(15) Uani 1 1 d . . . . .
H5 H 0.599151 0.762434 0.578798 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5627(4) 0.5470(7) 0.6637(3) 0.0158(14) Uani 1 1 d . . . . .
C14 C 0.4819(5) 0.1336(7) 0.6444(3) 0.0212(16) Uani 1 1 d . . . . .
C15 C 0.4105(5) 0.0921(7) 0.5920(3) 0.0226(17) Uani 1 1 d . . . . .
C2 C 0.5634(4) 0.4457(7) 0.6293(3) 0.0190(15) Uani 1 1 d . . . . .
H2 H 0.554441 0.363641 0.641352 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7745(5) 0.4761(7) 0.9018(3) 0.0290(19) Uani 1 1 d . . . . .
H13A H 0.745522 0.395318 0.902005 0.043 Uiso 1 1 calc R U . . .
H13B H 0.818854 0.488413 0.937447 0.043 Uiso 1 1 calc R U . . .
H13C H 0.801826 0.476657 0.871737 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7529(5) 0.7071(8) 0.8928(3) 0.0265(17) Uani 1 1 d . . . . .
H11A H 0.778981 0.709659 0.862230 0.040 Uiso 1 1 calc R U . . .
H11B H 0.798334 0.717649 0.928229 0.040 Uiso 1 1 calc R U . . .
H11C H 0.710431 0.775025 0.888267 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5757(4) 0.6714(7) 0.6440(3) 0.0177(15) Uani 1 1 d . . . . .
C4 C 0.5899(5) 0.5785(7) 0.5584(3) 0.0221(16) Uani 1 1 d . . . . .
H4 H 0.598903 0.587873 0.523022 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4324(6) -0.0348(8) 0.5719(4) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.486362 -0.028046 0.561663 0.058 Uiso 1 1 calc R U . . .
H17B H 0.385297 -0.061214 0.539528 0.058 Uiso 1 1 calc R U . . .
H17C H 0.439766 -0.096781 0.601717 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3233(6) 0.0853(9) 0.6027(4) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.325192 0.022160 0.631353 0.060 Uiso 1 1 calc R U . . .
H18B H 0.278848 0.061988 0.568335 0.060 Uiso 1 1 calc R U . . .
H18C H 0.309091 0.167351 0.615358 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4076(8) 0.1926(9) 0.5487(4) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.394005 0.273830 0.562419 0.074 Uiso 1 1 calc R U . . .
H16B H 0.362787 0.171342 0.514203 0.074 Uiso 1 1 calc R U . . .
H16C H 0.464049 0.197467 0.541559 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2826(6) 0.2613(13) 0.7386(5) 0.061(4) Uani 1 1 d . . . . .
H19A H 0.271985 0.260129 0.698186 0.091 Uiso 1 1 calc R U . . .
H19B H 0.258087 0.338017 0.749273 0.091 Uiso 1 1 calc R U . . .
H19C H 0.255193 0.187885 0.749822 0.091 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Co1 36.04(11) 2_656 . ?
O1 Tb1 Co1 36.04(11) . . ?
O1 Tb1 O1 72.1(2) . 2_656 ?
O1 Tb1 O3 69.02(16) 2_656 . ?
O1 Tb1 O3 69.32(16) 2_656 2_656 ?
O1 Tb1 O3 69.32(16) . . ?
O1 Tb1 O3 69.03(16) . 2_656 ?
O1 Tb1 O6 81.47(17) 2_656 . ?
O1 Tb1 O6 142.78(17) 2_656 2_656 ?
O1 Tb1 O6 142.78(17) . . ?
O1 Tb1 O6 81.47(17) . 2_656 ?
O3 Tb1 Co1 63.91(12) 2_656 . ?
O3 Tb1 Co1 63.91(11) . . ?
O3 Tb1 O3 127.8(2) 2_656 . ?
O4 Tb1 Co1 132.31(13) 2_656 . ?
O4 Tb1 Co1 132.30(13) . . ?
O4 Tb1 O1 107.97(17) . . ?
O4 Tb1 O1 141.26(17) 2_656 . ?
O4 Tb1 O1 141.26(17) . 2_656 ?
O4 Tb1 O1 107.96(17) 2_656 2_656 ?
O4 Tb1 O3 74.70(17) 2_656 . ?
O4 Tb1 O3 74.70(17) . 2_656 ?
O4 Tb1 O3 148.85(17) 2_656 2_656 ?
O4 Tb1 O3 148.86(17) . . ?
O4 Tb1 O4 95.4(3) 2_656 . ?
O4 Tb1 O6 71.52(17) . 2_656 ?
O4 Tb1 O6 77.15(18) . . ?
O4 Tb1 O6 71.52(17) 2_656 . ?
O4 Tb1 O6 77.15(18) 2_656 2_656 ?
O6 Tb1 Co1 113.62(13) . . ?
O6 Tb1 Co1 113.62(13) 2_656 . ?
O6 Tb1 O3 124.71(17) . . ?
O6 Tb1 O3 124.71(17) 2_656 2_656 ?
O6 Tb1 O3 77.46(17) . 2_656 ?
O6 Tb1 O3 77.47(17) 2_656 . ?
O6 Tb1 O6 132.8(3) . 2_656 ?
O2 Co1 Tb1 92.13(16) 2_656 . ?
O2 Co1 Tb1 92.13(16) . . ?
O2 Co1 O2 175.7(3) 2_656 . ?
O2 Co1 O1 90.0(2) 2_656 . ?
O2 Co1 O1 92.9(2) . . ?
O2 Co1 O1 90.0(2) . 2_656 ?
O2 Co1 O1 92.9(2) 2_656 2_656 ?
O1 Co1 Tb1 46.58(14) 2_656 . ?
O1 Co1 Tb1 46.57(14) . . ?
O1 Co1 O1 93.2(3) . 2_656 ?
N1 Co1 Tb1 138.3(2) 2_656 . ?
N1 Co1 Tb1 138.3(2) . . ?
N1 Co1 O2 88.8(2) 2_656 . ?
N1 Co1 O2 88.8(2) . 2_656 ?
N1 Co1 O2 88.1(2) 2_656 2_656 ?
N1 Co1 O2 88.1(2) . . ?
N1 Co1 O1 91.7(2) . . ?
N1 Co1 O1 91.7(2) 2_656 2_656 ?
N1 Co1 O1 174.8(2) . 2_656 ?
N1 Co1 O1 174.8(2) 2_656 . ?
N1 Co1 N1 83.5(4) . 2_656 ?
C9 O2 Co1 121.4(4) . . ?
Co1 O1 Tb1 97.38(19) . . ?
C1 O1 Tb1 129.1(4) . . ?
C1 O1 Co1 122.8(4) . . ?
C9 O3 Tb1 136.4(4) . . ?
C14 O4 Tb1 145.7(5) . . ?
Tb1 O6 H6 113.7 . . ?
C19 O6 Tb1 136.7(5) . . ?
C19 O6 H6 109.5 . . ?
C7 N1 Co1 125.9(5) . . ?
C7 N1 C8 121.6(6) . . ?
C8 N1 Co1 111.9(5) . . ?
O2 C9 C10 114.2(6) . . ?
O3 C9 O2 125.9(6) . . ?
O3 C9 C10 119.8(6) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C9 C10 C12 105.9(6) . . ?
C13 C10 C9 109.3(6) . . ?
C13 C10 C12 110.4(6) . . ?
C11 C10 C9 112.1(6) . . ?
C11 C10 C12 109.4(6) . . ?
C11 C10 C13 109.6(6) . . ?
N1 C7 H7 117.1 . . ?
N1 C7 C6 125.9(7) . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C8 103.9(5) . 2_656 ?
N1 C8 H8A 111.0 . . ?
N1 C8 H8B 111.0 . . ?
C8 C8 H8A 111.0 2_656 . ?
C8 C8 H8B 111.0 2_656 . ?
H8A C8 H8B 109.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(6) . . ?
O1 C1 C2 120.5(6) . . ?
O1 C1 C6 121.5(6) . . ?
C2 C1 C6 118.0(6) . . ?
O5 C14 O4 123.2(7) . . ?
O5 C14 C15 120.1(7) . . ?
O4 C14 C15 116.5(7) . . ?
C17 C15 C14 110.6(7) . . ?
C18 C15 C14 111.2(7) . . ?
C18 C15 C17 109.6(7) . . ?
C18 C15 C16 109.1(8) . . ?
C16 C15 C14 105.8(6) . . ?
C16 C15 C17 110.5(7) . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C6 C1 122.2(6) . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 C1 118.0(6) . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Co1 3.2610(15) . ?
Tb1 O1 2.388(5) 2_656 ?
Tb1 O1 2.388(5) . ?
Tb1 O3 2.439(5) . ?
Tb1 O3 2.439(5) 2_656 ?
Tb1 O4 2.314(5) . ?
Tb1 O4 2.314(5) 2_656 ?
Tb1 O6 2.397(5) . ?
Tb1 O6 2.397(5) 2_656 ?
Co1 O2 1.906(5) 2_656 ?
Co1 O2 1.906(5) . ?
Co1 O1 1.935(5) 2_656 ?
Co1 O1 1.935(5) . ?
Co1 N1 1.902(6) . ?
Co1 N1 1.902(6) 2_656 ?
O2 C9 1.307(9) . ?
O1 C1 1.337(8) . ?
O5 C14 1.253(9) . ?
O3 C9 1.251(9) . ?
O4 C14 1.285(9) . ?
O6 H6 0.8400 . ?
O6 C19 1.409(10) . ?
N1 C7 1.277(10) . ?
N1 C8 1.469(9) . ?
C9 C10 1.533(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.540(10) . ?
C10 C13 1.523(10) . ?
C10 C11 1.520(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.418(10) . ?
C8 C8 1.498(15) 2_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.375(10) . ?
C3 C4 1.383(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(10) . ?
C5 C4 1.384(10) . ?
C1 C2 1.385(10) . ?
C1 C6 1.451(10) . ?
C14 C15 1.540(10) . ?
C15 C17 1.520(11) . ?
C15 C18 1.511(12) . ?
C15 C16 1.519(11) . ?
C2 H2 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 -15.7(9) . . . . ?
Tb1 O1 C1 C6 165.5(5) . . . . ?
Tb1 O3 C9 O2 -7.6(11) . . . . ?
Tb1 O3 C9 C10 168.9(4) . . . . ?
Tb1 O4 C14 O5 19.8(13) . . . . ?
Tb1 O4 C14 C15 -156.5(6) . . . . ?
Co1 O2 C9 O3 3.6(10) . . . . ?
Co1 O2 C9 C10 -173.0(4) . . . . ?
Co1 O1 C1 C2 -151.7(5) . . . . ?
Co1 O1 C1 C6 29.4(8) . . . . ?
Co1 N1 C7 C6 -3.5(11) . . . . ?
Co1 N1 C8 C8 -42.1(7) . . . 2_656 ?
O2 C9 C10 C12 89.0(7) . . . . ?
O2 C9 C10 C13 -152.0(6) . . . . ?
O2 C9 C10 C11 -30.2(8) . . . . ?
O1 C1 C2 C3 -178.3(6) . . . . ?
O1 C1 C6 C7 -1.8(10) . . . . ?
O1 C1 C6 C5 177.8(6) . . . . ?
O5 C14 C15 C17 34.4(10) . . . . ?
O5 C14 C15 C18 156.4(7) . . . . ?
O5 C14 C15 C16 -85.3(9) . . . . ?
O3 C9 C10 C12 -87.9(8) . . . . ?
O3 C9 C10 C13 31.1(9) . . . . ?
O3 C9 C10 C11 152.9(7) . . . . ?
O4 C14 C15 C17 -149.3(7) . . . . ?
O4 C14 C15 C18 -27.2(9) . . . . ?
O4 C14 C15 C16 91.1(9) . . . . ?
N1 C7 C6 C5 167.7(7) . . . . ?
N1 C7 C6 C1 -12.7(11) . . . . ?
C7 N1 C8 C8 130.1(8) . . . 2_656 ?
C8 N1 C7 C6 -174.5(7) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C2 C1 C6 C7 179.4(7) . . . . ?
C2 C1 C6 C5 -1.0(10) . . . . ?
C6 C5 C4 C3 -0.6(11) . . . . ?
C6 C1 C2 C3 0.6(10) . . . . ?
C4 C3 C2 C1 -0.1(11) . . . . ?
C4 C5 C6 C7 -179.3(7) . . . . ?
C4 C5 C6 C1 1.1(11) . . . . ?
